[(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium

C31H60NO4+ — CID 156907996

IUPAC[(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C31H59NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h12-13,29H,5-11,14-28H2,1-4H3/p+1/b13-12-/t29-/m1/s1
InChIKeyQGIHQXKFCAACHN-BKAVPCLVSA-O
MW510.82 g/mol
LogP8.46
Rot. Bonds26

About [(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium (PubChem CID 156907996) has the molecular formula C31H60NO4+ and a molecular weight of 510.82 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium
PubChem CID156907996
Molecular FormulaC31H60NO4+
Molecular Weight510.82 g/mol
Exact Mass510.45
IUPAC Name[(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C31H59NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h12-13,29H,5-11,14-28H2,1-4H3/p+1/b13-12-/t29-/m1/s1
InChIKeyQGIHQXKFCAACHN-BKAVPCLVSA-O
XLogP8.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.82
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium (CID 156907996) is [(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium?
The InChIKey is QGIHQXKFCAACHN-BKAVPCLVSA-O. The full InChI is InChI=1S/C31H59NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(35)36-29(27-30(33)34)28-32(2,3)4/h12-13,29H,5-11,14-28H2,1-4H3/p+1/b13-12-/t29-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium has a molecular weight of 510.82 g/mol, XLogP of 8.46, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[(Z)-tetracos-15-enoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156907996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).